N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide

C25H34BrN3O4S — CID 100729823

IUPACN-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
SMILESCC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O4S/c1-19(2)17-27-25(31)20(3)28(18-21-10-8-11-22(26)16-21)24(30)14-9-15-29(34(4,32)33)23-12-6-5-7-13-23/h5-8,10-13,16,19-20H,9,14-15,17-18H2,1-4H3,(H,27,31)/t20-/m1/s1
InChIKeyKCGWKHWCTCROQU-HXUWFJFHSA-N
MW552.54 g/mol
LogP4.18
Rot. Bonds12

About N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide (PubChem CID 100729823) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
PubChem CID100729823
Molecular FormulaC25H34BrN3O4S
Molecular Weight552.54 g/mol
Exact Mass551.15
IUPAC NameN-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
SMILESCC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O4S/c1-19(2)17-27-25(31)20(3)28(18-21-10-8-11-22(26)16-21)24(30)14-9-15-29(34(4,32)33)23-12-6-5-7-13-23/h5-8,10-13,16,19-20H,9,14-15,17-18H2,1-4H3,(H,27,31)/t20-/m1/s1
InChIKeyKCGWKHWCTCROQU-HXUWFJFHSA-N
XLogP4.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 133211513
N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100730163
N-[(3-bromophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125085430
N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133173175
N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133173189
N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100728820
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133152021
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-(2-methylpropyl)propanamide
CID 133211272
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 133152023
N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 133233112
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 100571269
N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100735811

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide (CID 100729823) is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide is CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The InChIKey is KCGWKHWCTCROQU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34BrN3O4S/c1-19(2)17-27-25(31)20(3)28(18-21-10-8-11-22(26)16-21)24(30)14-9-15-29(34(4,32)33)23-12-6-5-7-13-23/h5-8,10-13,16,19-20H,9,14-15,17-18H2,1-4H3,(H,27,31)/t20-/m1/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide has a molecular weight of 552.54 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100729823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).